4-methyl-4-(pent-4-ynylcarbamoylamino)pentanoic acid

C12H20N2O3 — CID 106222819

IUPAC4-methyl-4-(pent-4-ynylcarbamoylamino)pentanoic acid
SMILESC#CCCCNC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C12H20N2O3/c1-4-5-6-9-13-11(17)14-12(2,3)8-7-10(15)16/h1H,5-9H2,2-3H3,(H,15,16)(H2,13,14,17)
InChIKeyWMFAMRPLHDAOJI-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.34
Rot. Bonds7

About 4-methyl-4-(pent-4-ynylcarbamoylamino)pentanoic acid

4-methyl-4-(pent-4-ynylcarbamoylamino)pentanoic acid (PubChem CID 106222819) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 4-methyl-4-(pent-4-ynylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-(pent-4-ynylcarbamoylamino)pentanoic acid
PubChem CID106222819
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name4-methyl-4-(pent-4-ynylcarbamoylamino)pentanoic acid
SMILESC#CCCCNC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C12H20N2O3/c1-4-5-6-9-13-11(17)14-12(2,3)8-7-10(15)16/h1H,5-9H2,2-3H3,(H,15,16)(H2,13,14,17)
InChIKeyWMFAMRPLHDAOJI-UHFFFAOYSA-N
XLogP1.34
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(hex-5-ynylcarbamoylamino)-3-methylbutanoic acid
CID 106216137
1-tert-butyl-3-pent-4-ynylurea
CID 103753240
4-methyl-4-(propylcarbamoylamino)pentanoic acid
CID 62043521
4-methyl-4-(5-methylsulfanylpentylcarbamoylamino)pentanoic acid
CID 114128566
4-[3-(cyclopropylamino)propylcarbamoylamino]-4-methylpentanoic acid
CID 62050385
4-[(4-ethoxy-4-oxobutyl)carbamoylamino]-4-methylpentanoic acid
CID 64576045
4-oxo-4-(pent-4-ynylcarbamoylamino)butanoic acid
CID 106222414
4-(2-carbamoyloxyethylcarbamoylamino)-4-methylpentanoic acid
CID 83204394
4-methyl-4-(2-piperidin-1-ylethylcarbamoylamino)pentanoic acid
CID 62050392
4-(2-methylbutan-2-ylcarbamoylamino)butanoic acid
CID 61186754
(2R)-2-(pent-4-ynylcarbamoylamino)hexanedioic acid
CID 106222858
4-[[4-(azepan-1-yl)-2-methylbutan-2-yl]carbamoylamino]butanoic acid
CID 122022777

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(pent-4-ynylcarbamoylamino)pentanoic acid?
The IUPAC name of 4-methyl-4-(pent-4-ynylcarbamoylamino)pentanoic acid (CID 106222819) is 4-methyl-4-(pent-4-ynylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-4-(pent-4-ynylcarbamoylamino)pentanoic acid?
The canonical SMILES for 4-methyl-4-(pent-4-ynylcarbamoylamino)pentanoic acid is C#CCCCNC(=O)NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-methyl-4-(pent-4-ynylcarbamoylamino)pentanoic acid?
The InChIKey is WMFAMRPLHDAOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-4-5-6-9-13-11(17)14-12(2,3)8-7-10(15)16/h1H,5-9H2,2-3H3,(H,15,16)(H2,13,14,17).
What are the key properties of 4-methyl-4-(pent-4-ynylcarbamoylamino)pentanoic acid?
4-methyl-4-(pent-4-ynylcarbamoylamino)pentanoic acid has a molecular weight of 240.30 g/mol, XLogP of 1.34, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(pent-4-ynylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 106222819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).